General Information of the Compound
Compound ID
CP0065912
Compound Name
CAS_15574-96-6
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Synonyms
0BY8440V3N
15574-96-6
4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine
BC 105
BC-105
BRN 0753534
C19H21NS
CHEBI:50212
EINECS 239-632-9
FIADGNVRKBPQEU-UHFFFAOYSA-N
Litec
PIZOTYLINE
Pizotifan
Pizotifen
Pizotifen (INN)
Pizotifen [INN]
Pizotifene
Pizotifene [INN-French]
Pizotifeno
Pizotifeno [INN-Spanish]
Pizotifenum
Pizotifenum [INN-Latin]
Pizotyline
Pizotyline (USAN)
Pizotyline [USAN]
Polomigran
Sandomigran
Sandomygran
UNII-0BY8440V3N
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Structure
Formula
C19H21NS
Molecular Weight
295.451
Canonical SMILES
CN1CCC(CC1)=C1c2ccsc2CCc2ccccc12
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InChI
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
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InChIKey
FIADGNVRKBPQEU-UHFFFAOYSA-N
CAS
15574-96-6
Physicochemical Property
logP
4.3742
Rotatable Bonds
0
Heavy Atom Count
21
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 27400
SID: 14751522
ChEMBL ID
CHEMBL294951
DrugBank ID
DB06153
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 25 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pizotyline )
Drug Name Pizotyline
Indication
Headache
Approved